ACCESSION: MSBNK-RIKEN_NPDepo-NGA02322
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Beyerane diterpenoids

CH$NAME: 16-Oxo-19-beyeranoic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.4603
CH$SMILES: C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2
CH$IUPAC: InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1
CH$LINK: INCHIKEY KFVUFODCZDRVSS-XCDUIVLNSA-N
CH$LINK: PUBCHEM CID:42601320

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-0896000000-6c18b9770cb3d5a8a9b2
PK$NUM_PEAK: 314
PK$PEAK: m/z int. rel.int.
  58.4 0.96 0
  58.5 2.25 2
  58.6 4.34 4
  58.7 6.89 6
  58.8 9.46 9
  58.9 11.65 11
  59.0 12.91 12
  59.1 12.44 12
  59.2 9.89 9
  59.3 6.06 6
  59.4 2.52 2
  94.5 1.27 1
  94.6 2.58 2
  94.7 4.87 4
  94.8 8.06 8
  94.9 10.97 10
  95.0 12.29 12
  95.1 12.06 12
  95.2 11.0 10
  95.3 9.15 9
  95.4 6.22 6
  95.5 2.91 2
  108.5 2.12 2
  108.6 3.54 3
  108.7 5.61 5
  108.8 8.97 8
  108.9 13.57 13
  109.0 17.73 17
  109.1 19.61 19
  109.2 19.08 19
  109.3 17.18 17
  109.4 14.09 14
  109.5 9.39 9
  109.6 4.08 4
  120.4 1.94 1
  120.5 3.04 3
  120.6 3.73 3
  120.7 5.01 5
  120.8 8.25 8
  120.9 12.87 12
  121.0 16.65 16
  121.1 18.26 18
  121.2 17.87 17
  121.3 15.47 15
  121.4 10.77 10
  121.5 5.06 5
  121.6 0.95 0
  122.6 0.84 0
  122.7 2.17 2
  122.8 5.14 5
  122.9 8.71 8
  123.0 11.56 11
  123.1 13.07 13
  123.2 13.02 13
  123.3 10.86 10
  123.4 6.67 6
  123.5 2.31 2
  132.6 0.58 0
  132.7 2.08 2
  132.8 4.31 4
  132.9 6.6 6
  133.0 8.34 8
  133.1 9.19 9
  133.2 8.89 8
  133.3 7.24 7
  133.4 4.58 4
  133.5 1.96 1
  134.6 1.2 1
  134.7 3.3 3
  134.8 6.7 6
  134.9 10.03 10
  135.0 11.48 11
  135.1 10.9 10
  135.2 9.61 9
  135.3 8.2 8
  135.4 6.04 6
  135.5 3.07 3
  138.6 2.21 2
  138.7 3.55 3
  138.8 6.82 6
  138.9 11.82 11
  139.0 16.0 15
  139.1 16.61 16
  139.2 13.49 13
  139.3 8.74 8
  139.4 4.44 4
  139.5 1.49 1
  144.5 0.93 0
  144.6 2.33 2
  144.7 4.27 4
  144.8 6.19 6
  144.9 7.46 7
  145.0 7.84 7
  145.1 7.75 7
  145.2 7.55 7
  145.3 6.85 6
  145.4 5.02 5
  145.5 2.45 2
  146.5 2.09 2
  146.6 3.2 3
  146.7 5.08 5
  146.8 7.73 7
  146.9 10.29 10
  147.0 12.08 12
  147.1 13.29 13
  147.2 13.95 13
  147.3 13.25 13
  147.4 10.52 10
  147.5 6.46 6
  147.6 2.64 2
  148.6 1.97 1
  148.7 3.61 3
  148.8 5.72 5
  148.9 7.8 7
  149.0 9.26 9
  149.1 9.71 9
  149.2 9.16 9
  149.3 7.78 7
  149.4 5.78 5
  149.5 3.42 3
  158.6 1.34 1
  158.7 3.3 3
  158.8 5.9 5
  158.9 8.21 8
  159.0 9.4 9
  159.1 9.53 9
  159.2 9.26 9
  159.3 8.73 8
  159.4 7.27 7
  159.5 4.62 4
  159.6 1.83 1
  162.6 0.97 0
  162.7 2.3 2
  162.8 3.76 3
  162.9 4.58 4
  163.0 4.5 4
  163.1 4.28 4
  163.2 4.71 4
  163.3 5.26 5
  163.4 4.64 4
  163.5 2.72 2
  164.4 1.27 1
  164.5 2.42 2
  164.6 4.28 4
  164.7 7.21 7
  164.8 10.94 10
  164.9 14.63 14
  165.0 17.69 17
  165.1 19.86 19
  165.2 20.86 20
  165.3 20.17 20
  165.4 17.11 17
  165.5 11.56 11
  165.6 5.14 5
  165.7 0.7 0
  172.7 2.41 2
  172.8 4.59 4
  172.9 7.11 7
  173.0 8.27 8
  173.1 7.6 7
  173.2 6.1 6
  173.3 4.59 4
  173.4 3.06 3
  176.5 1.07 1
  176.6 2.69 2
  176.7 4.68 4
  176.8 6.17 6
  176.9 6.8 6
  177.0 6.98 6
  177.1 7.23 7
  177.2 7.63 7
  177.3 7.65 7
  177.4 6.56 6
  177.5 4.22 4
  177.6 1.65 1
  190.5 1.84 1
  190.6 3.43 3
  190.7 5.71 5
  190.8 9.35 9
  190.9 13.59 13
  191.0 17.17 17
  191.1 19.76 19
  191.2 21.5 21
  191.3 21.29 21
  191.4 17.37 17
  191.5 10.3 10
  191.6 3.44 3
  192.6 1.1 1
  192.7 2.47 2
  192.8 4.68 4
  192.9 6.8 6
  193.0 7.76 7
  193.1 7.73 7
  193.2 7.74 7
  193.3 7.79 7
  193.4 6.61 6
  193.5 3.88 3
  198.8 2.77 2
  198.9 4.01 4
  199.0 5.83 5
  199.1 7.63 7
  199.2 8.58 8
  199.3 8.01 8
  199.4 5.8 5
  199.5 2.79 2
  202.7 0.83 0
  202.8 2.1 2
  202.9 4.0 3
  203.0 5.86 5
  203.1 6.88 6
  203.2 6.48 6
  203.3 4.74 4
  203.4 2.56 2
  212.9 2.61 2
  213.0 4.37 4
  213.1 6.09 6
  213.2 6.64 6
  213.3 5.65 5
  213.4 3.76 3
  214.8 2.1 2
  214.9 3.7 3
  215.0 6.08 6
  215.1 8.22 8
  215.2 9.06 9
  215.3 8.43 8
  215.4 6.75 6
  215.5 4.45 4
  215.6 2.14 2
  230.9 1.69 1
  231.0 3.51 3
  231.1 5.05 5
  231.2 5.36 5
  231.3 4.35 4
  231.4 2.84 2
  254.4 0.88 0
  254.5 2.77 2
  254.6 6.26 6
  254.7 11.26 11
  254.8 19.15 19
  254.9 32.32 32
  255.0 50.44 50
  255.1 67.84 67
  255.2 77.65 77
  255.3 77.65 77
  255.4 69.38 69
  255.5 53.7 53
  255.6 32.25 32
  255.7 11.56 11
  255.8 0.32 0
  258.9 3.07 3
  259.0 5.32 5
  259.1 8.35 8
  259.2 10.32 10
  259.3 10.04 10
  259.4 7.73 7
  259.5 4.48 4
  259.6 1.64 1
  272.4 1.1 1
  272.5 4.23 4
  272.6 9.27 9
  272.7 15.84 15
  272.8 26.02 25
  272.9 42.96 42
  273.0 64.91 64
  273.1 83.74 83
  273.2 92.02 91
  273.3 89.27 89
  273.4 78.4 78
  273.5 60.14 60
  273.6 35.95 35
  273.7 12.83 12
  273.8 0.17 0
  282.5 1.51 1
  282.6 2.89 2
  282.7 5.1 5
  282.8 9.03 9
  282.9 14.76 14
  283.0 20.34 20
  283.1 23.49 23
  283.2 24.17 24
  283.3 23.35 23
  283.4 20.21 20
  283.5 13.49 13
  283.6 5.3 5
  283.7 0.35 0
  300.4 0.36 0
  300.5 1.42 1
  300.6 4.63 4
  300.7 11.15 11
  300.8 20.61 20
  300.9 31.62 31
  301.0 42.64 42
  301.1 52.51 52
  301.2 59.67 59
  301.3 61.02 60
  301.4 52.78 52
  301.5 35.0 34
  301.6 14.64 14
  301.7 1.23 1
  318.4 1.34 1
  318.5 2.75 2
  318.6 5.68 5
  318.7 12.1 12
  318.8 24.02 23
  318.9 41.59 41
  319.0 62.8 62
  319.1 83.46 83
  319.2 97.56 97
  319.3 100.0 99
  319.4 89.29 89
  319.5 67.41 67
  319.6 39.56 39
  319.7 14.24 14
  319.8 0.37 0
//